Orbitally Matched Edge-Doping in Graphene Nanoribbons,Journal of the American Chemical Society

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Orbitally Matched Edge-Doping in Graphene Nanoribbons
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-01-02 , DOI: 10.1021/jacs.7b11886
Rebecca A. Durr ₁ , Danny Haberer ₁ , Yea-Lee Lee _{2,

3} , Raymond Blackwell ₁ , Alin Miksi Kalayjian ₁ , Tomas Marangoni ₁ , Jisoon Ihm ₃ , Steven G. Louie _{2,

4} , Felix R. Fischer _{1,

4,

5}

Affiliation

A series of trigonal planar N-, O-, and S-dopant atoms incorporated along the convex protrusion lining the edges of bottom-up synthesized chevron graphene nanoribbons (cGNRs) induce a characteristic shift in the energy of conduction and valence band edge states along with a significant reduction of the band gap of up to 0.3 eV per dopant atom per monomer. A combination of scanning probe spectroscopy and density functional theory calculations reveals that the direction and the magnitude of charge transfer between the dopant atoms and the cGNR backbone are dominated by inductive effects and follow the expected trend in electronegativity. The introduction of heteroatom dopants with trigonal planar geometry ensures an efficient overlap of a p-orbital lone-pair centered on the dopant atom with the extended π-system of the cGNR backbone effectively extending the conjugation length. Our work demonstrates a widely tunable method for band gap engineering of graphene nanostructures for advanced electronic applications.

中文翻译：

石墨烯纳米带中的轨道匹配边缘掺杂

一系列三角形平面 N-、O- 和 S-掺杂原子沿衬有自下而上合成的 V 形石墨烯纳米带 (cGNR) 边缘的凸出物结合，导致导带和价带边缘状态的能量沿着每个单体每个掺杂剂原子的带隙显着降低高达 0.3 eV。扫描探针光谱和密度泛函理论计算的结合表明，掺杂原子和 cGNR 骨架之间的电荷转移方向和大小受感应效应支配，并遵循电负性的预期趋势。具有三角形平面几何形状的杂原子掺杂剂的引入确保了以掺杂剂原子为中心的 p 轨道孤对与 cGNR 主链的扩展 π 系统的有效重叠，有效地延长了共轭长度。我们的工作展示了用于先进电子应用的石墨烯纳米结构的带隙工程的广泛可调方法。

更新日期：2018-01-02

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